(2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(3S,8R,9S,10S,11S,12S,13S,14S,17S)-11,12,14-trihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101268475
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 239.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC(CC2CCC(CC3CCC4C(CCC5C6CCCC6CCC45)C3)CC2)CC1 |
| Np Classifier Class | Pregnane steroids |
| Deep Smiles | OC[C@H]O[C@H]O[C@@H][C@H]C)O[C@H][C@H][C@@H]6O))O))O[C@H]CC[C@]CC6)CC[C@@H][C@@H]6[C@H]O)[C@@H]O)[C@][C@]6O)CC[C@@H]5CO)C))))))C)))))))))C)))))))))))[C@@H][C@H][C@@H]6O))O))O |
| Heavy Atom Count | 47.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC(OC2CCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)OC2)OC1 |
| Classyfire Subclass | Steroidal glycosides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 19.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(3S,8R,9S,10S,11S,12S,13S,14S,17S)-11,12,14-trihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | -1.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C33H56O14 |
| Scaffold Graph Node Bond Level | C1CCC(OC2CCC(OC3CCC4C(CCC5C6CCCC6CCC45)C3)OC2)OC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UNWBBBCIZYEGIZ-OZPWDOPWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -3.982 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.377 |
| Synonyms | denin |
| Esol Class | Soluble |
| Functional Groups | CO, CO[C@@H](C)OC, CO[C@H](C)OC |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-2-methyl-6-[[(3S,8R,9S,10S,11S,12S,13S,14S,17S)-11,12,14-trihydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 676.367 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 676.367 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 676.8 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 21.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | False |
| Esol | -2.852641400000005 |
| Inchi | InChI=1S/C33H56O14/c1-13(35)17-8-10-33(43)18-6-5-15-11-16(7-9-31(15,3)20(18)22(37)28(42)32(17,33)4)45-29-26(41)24(39)27(14(2)44-29)47-30-25(40)23(38)21(36)19(12-34)46-30/h13-30,34-43H,5-12H2,1-4H3/t13?,14-,15?,16-,17+,18+,19+,20+,21+,22-,23-,24-,25+,26-,27+,28+,29-,30+,31-,32-,33-/m0/s1 |
| Smiles | C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CCC3C2)[C@]5(CC[C@@H]([C@]5([C@@H]([C@H]4O)O)C)C(C)O)O)C)O)O)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Marsdenia Roylei (Plant) Rel Props:Source_db:npass_chem_all